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<P><FONT SIZE=2>Hi<BR>
I was wondering if anyone could help me. I am trying to use Gromacs 4.5.4 to do some free energy calculations. I am using the CHARMM forcefield with CMAP and keep getting the error message:<BR>
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Fatal error:<BR>
Function type CMAP Dih. not implemented in ip_pert<BR>
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I noticed that someone had posted a while ago about a similar message for Improper Dihs. and that the solution to this was an extra line added to topsort.c. I think I need to add a line to topsort.c too for F_CMAP but am slightly unsure of what to do.<BR>
Any help would be appreciated. Is there an easy way to carry to carry out free energy perturbation calculations in Gromacs when using CMAP in the potential was well?<BR>
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Thanks in advance<BR>
Louise<BR>
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